[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone

C30H29N5OS — CID 159886886

IUPAC[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H29N5OS/c36-30(35-12-10-20(11-13-35)19-4-2-1-3-5-19)21-7-9-25-26(15-21)37-29-27(25)28(32-18-33-29)34-24-8-6-22-16-31-17-23(22)14-24/h1-6,8,14,17-18,20-21H,7,9-13,15-16H2,(H,32,33,34)
InChIKeyNUGCLXFJSRKLCQ-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.88
Rot. Bonds4

About [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone

[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 159886886) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID159886886
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H29N5OS/c36-30(35-12-10-20(11-13-35)19-4-2-1-3-5-19)21-7-9-25-26(15-21)37-29-27(25)28(32-18-33-29)34-24-8-6-22-16-31-17-23(22)14-24/h1-6,8,14,17-18,20-21H,7,9-13,15-16H2,(H,32,33,34)
InChIKeyNUGCLXFJSRKLCQ-UHFFFAOYSA-N
XLogP5.88
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160897790
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 149053115
(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 162102482
N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159643908
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 58774509
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746

Frequently Asked Questions

What is the IUPAC name of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone (CID 159886886) is [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is NUGCLXFJSRKLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS/c36-30(35-12-10-20(11-13-35)19-4-2-1-3-5-19)21-7-9-25-26(15-21)37-29-27(25)28(32-18-33-29)34-24-8-6-22-16-31-17-23(22)14-24/h1-6,8,14,17-18,20-21H,7,9-13,15-16H2,(H,32,33,34).
What are the key properties of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone?
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 507.66 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 159886886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).